2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide

C17H16Br2N2O3S — CID 3362727

IUPAC2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NC(=S)Nc1cccc(CO)c1
InChIInChI=1S/C17H16Br2N2O3S/c1-10-5-12(18)7-14(19)16(10)24-9-15(23)21-17(25)20-13-4-2-3-11(6-13)8-22/h2-7,22H,8-9H2,1H3,(H2,20,21,23,25)
InChIKeyWGXXSZSJHHMYEG-UHFFFAOYSA-N
MW488.20 g/mol
LogP3.90
Rot. Bonds5

About 2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide

2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide (PubChem CID 3362727) has the molecular formula C17H16Br2N2O3S and a molecular weight of 488.20 g/mol. Its IUPAC name is 2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide
PubChem CID3362727
Molecular FormulaC17H16Br2N2O3S
Molecular Weight488.20 g/mol
Exact Mass485.92
IUPAC Name2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NC(=S)Nc1cccc(CO)c1
InChIInChI=1S/C17H16Br2N2O3S/c1-10-5-12(18)7-14(19)16(10)24-9-15(23)21-17(25)20-13-4-2-3-11(6-13)8-22/h2-7,22H,8-9H2,1H3,(H2,20,21,23,25)
InChIKeyWGXXSZSJHHMYEG-UHFFFAOYSA-N
XLogP3.90
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.20
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dibromo-6-methylphenoxy)-N-(naphthalen-1-ylcarbamothioyl)acetamide
CID 3357985
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-(3-methylphenoxy)acetamide
CID 920459
N-(tert-butylcarbamothioyl)-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 3362713
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3393533
propyl 4-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]carbamothioylamino]benzoate
CID 3361154
2-(2,4-dibromo-6-methylphenoxy)-N-[(2,4-dichlorophenyl)carbamothioyl]acetamide
CID 3382314
2-(4-chlorophenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide
CID 1014420
N-[3-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 17204542
N-benzyl-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4504132
2-(2,4-dibromo-6-methylphenoxy)-N-[3-(2-phenoxyethoxy)phenyl]acetamide
CID 17123513
N-[[3-(hydroxymethyl)phenyl]carbamothioyl]-2-phenylacetamide
CID 3305913
N-[[[2-(4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-(2,4-dibromo-6-methylphenoxy)acetamide
CID 4509663

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide?
The IUPAC name of 2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide (CID 3362727) is 2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide.
What is the SMILES notation for 2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide?
The canonical SMILES for 2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide is Cc1cc(Br)cc(Br)c1OCC(=O)NC(=S)Nc1cccc(CO)c1.
What is the InChIKey of 2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide?
The InChIKey is WGXXSZSJHHMYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2N2O3S/c1-10-5-12(18)7-14(19)16(10)24-9-15(23)21-17(25)20-13-4-2-3-11(6-13)8-22/h2-7,22H,8-9H2,1H3,(H2,20,21,23,25).
What are the key properties of 2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide?
2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide has a molecular weight of 488.20 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromo-6-methylphenoxy)-N-[[3-(hydroxymethyl)phenyl]carbamothioyl]acetamide is sourced from PubChem (CID 3362727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).